chempirical

Isopentylbenzene

C11H16CAS 2049-94-7148.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula
C11H16
Molar mass
148.25 g/mol
Exact mass
148.1252 Da
Density
0.855 g/mL (at 20 °C)
Boiling point
195 °C
logP
3.28Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
3

Hazards

Not classified as hazardous under GHS by 27 ECHA notifiers. Aggregated from 27 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
2049-94-7
SMILES
CC(C)CCc1ccccc1
InChIKey
XNXIYYFOYIUJIW-UHFFFAOYSA-N
InChI
InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

10 names
  • Benzene, (3-methylbutyl)-
  • Benzene, isopentyl-
  • Benzene, isoamyl-
  • (3-Methylbutyl)benzene
  • 2-Methyl-4-phenylbutane
  • 3-Methyl-1-phenylbutane
  • Isoamylbenzene
  • 1-Phenyl-3-methylbutane
  • NSC 62142
  • 1-Isopentylbenzene

Work with Isopentylbenzene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isobutylbenzene538-93-261 % similar 1-Methyl-3-phenylpropylamine22148-77-258 % similar 1-Methyl-3-phenylpropylamine22374-89-658 % similar 4-Phenyl-2-butanol2344-70-958 % similar Benzyl isopentyl ether122-73-657 % similar Bibenzyl103-29-750 % similar 1,3-Diphenylpropane1081-75-048 % similar Isoamyl phenylacetate102-19-247 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Neopentylbenzene1007-26-7 (1-Ethylpropyl)benzene1196-58-3 tert-Amylbenzene2049-95-8 Pentylbenzene538-68-1 Pentamethylbenzene700-12-9 4-tert-Butyltoluene98-51-1

Elsewhere

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